N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21Cl3N4O2S — CID 19639915

IUPACN-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl3N4O2S/c1-4-28-20(13(3)30-18-8-7-14(22)9-16(18)24)26-27-21(28)31-11-19(29)25-17-10-15(23)6-5-12(17)2/h5-10,13H,4,11H2,1-3H3,(H,25,29)
InChIKeyLAJUFBJTDKXVSQ-UHFFFAOYSA-N
MW499.85 g/mol
LogP6.44
Rot. Bonds8

About N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19639915) has the molecular formula C21H21Cl3N4O2S and a molecular weight of 499.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19639915
Molecular FormulaC21H21Cl3N4O2S
Molecular Weight499.85 g/mol
Exact Mass498.05
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl3N4O2S/c1-4-28-20(13(3)30-18-8-7-14(22)9-16(18)24)26-27-21(28)31-11-19(29)25-17-10-15(23)6-5-12(17)2/h5-10,13H,4,11H2,1-3H3,(H,25,29)
InChIKeyLAJUFBJTDKXVSQ-UHFFFAOYSA-N
XLogP6.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17267851
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17306901
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639906
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 19641179
N-(2,4-dichlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637309
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638472
N-(4-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869014
N-(2-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638323
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307748
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 19638324
3,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361643
methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19639868

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19639915) is N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1C(C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LAJUFBJTDKXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2S/c1-4-28-20(13(3)30-18-8-7-14(22)9-16(18)24)26-27-21(28)31-11-19(29)25-17-10-15(23)6-5-12(17)2/h5-10,13H,4,11H2,1-3H3,(H,25,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 499.85 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19639915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).